LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic
processors      * 1 1

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  2 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000553608 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type

velocity	all create 1.0 87287

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes
fix		p all property/atom d_WEIGHT
fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.8 weight store WEIGHT
compute		p all property/atom d_WEIGHT
variable	maximb equal f_0[1]
variable	iter   equal f_0[2]
variable 	prev   equal f_0[3]
variable	final  equal f_0

#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix		1 all nve

#dump		id all atom 50 dump.melt
#dump		id all custom 50 dump.lammpstrj id type x y z c_p

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mp4 c_p type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red

thermo		50
run		500
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
      50   0.49578514   -6.1929216            0   -5.4494298   -1.6668039    4738.2137 
     100   0.53275389   -6.2475932            0   -5.4486622   -1.9063885    4738.2137 
     150   0.53316457   -6.2483202            0   -5.4487733   -1.9476162    4738.2137 
     200     0.536665   -6.2530113            0    -5.448215    -1.933468    4738.2137 
     250   0.55006273     -6.27163            0   -5.4467422   -2.0438847    4738.2137 
     300   0.55111476   -6.2727642            0   -5.4462987   -2.0384873    4738.2137 
     350   0.55211503    -6.274054            0   -5.4460885   -2.0116976    4738.2137 
     400   0.54638463   -6.2661715            0   -5.4467995    -1.992248    4738.2137 
     450   0.55885307   -6.2852263            0   -5.4471563   -2.0669747    4738.2137 
     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
Loop time of 3.92718 on 2 procs for 500 steps with 4000 atoms

Performance: 55001.290 tau/day, 127.318 timesteps/s
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2902     | 2.6102     | 2.9303     |  19.8 | 66.47
Neigh   | 0.89715    | 0.89718    | 0.8972     |   0.0 | 22.85
Comm    | 0.074355   | 0.39408    | 0.7138     |  50.9 | 10.03
Output  | 0.0003202  | 0.00035989 | 0.00039959 |   0.0 |  0.01
Modify  | 0.016438   | 0.016832   | 0.017226   |   0.3 |  0.43
Other   |            | 0.008523   |            |       |  0.22

Nlocal:    2000 ave 2056 max 1944 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    10457.5 ave 10508 max 10407 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    298070 ave 333007 max 263132 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 596139
Ave neighs/atom = 149.035
Neighbor list builds = 51
Dangerous builds = 0
run		500
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
     500   0.54587069   -6.2662849            0   -5.4476836   -2.0078802    4738.2137 
     550   0.54137926   -6.2592773            0   -5.4474115   -1.9770236    4738.2137 
     600   0.54022886   -6.2573307            0     -5.44719   -1.9619637    4738.2137 
     650   0.54709009   -6.2678862            0   -5.4474562   -1.9958342    4738.2137 
     700   0.54590044   -6.2656903            0   -5.4470444   -1.9957108    4738.2137 
     750   0.55098488   -6.2724831            0   -5.4462124   -2.0287523    4738.2137 
     800    0.5520987   -6.2739184            0   -5.4459774   -2.0084991    4738.2137 
     850   0.54963958   -6.2702473            0    -5.445994   -1.9740031    4738.2137 
     900   0.54390586   -6.2615476            0   -5.4458927   -1.9400871    4738.2137 
     950   0.54741732   -6.2665755            0   -5.4456548   -1.9466417    4738.2137 
    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
Loop time of 3.83028 on 2 procs for 500 steps with 4000 atoms

Performance: 56392.741 tau/day, 130.539 timesteps/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.263      | 2.5605     | 2.858      |  18.6 | 66.85
Neigh   | 0.8789     | 0.88341    | 0.88791    |   0.5 | 23.06
Comm    | 0.068052   | 0.36076    | 0.65347    |  48.7 |  9.42
Output  | 0.0003016  | 0.0003438  | 0.000386   |   0.0 |  0.01
Modify  | 0.016381   | 0.016829   | 0.017277   |   0.3 |  0.44
Other   |            | 0.008426   |            |       |  0.22

Nlocal:    2000 ave 2049 max 1951 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    10389 ave 10436 max 10342 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    300836 ave 335987 max 265684 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 601671
Ave neighs/atom = 150.418
Neighbor list builds = 51
Dangerous builds = 0
run             500
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1000   0.54200867   -6.2591246            0   -5.4463148   -1.8881624    4738.2137 
    1050   0.54633412   -6.2656384            0   -5.4463421   -1.9012895    4738.2137 
    1100   0.54325667   -6.2612166            0   -5.4465353   -1.8870463    4738.2137 
    1150   0.55057583   -6.2719187            0   -5.4462614   -1.9575881    4738.2137 
    1200   0.53728175    -6.251744            0   -5.4460228   -1.8124097    4738.2137 
    1250   0.54077561   -6.2567544            0   -5.4457938   -1.8418134    4738.2137 
    1300   0.54430333    -6.260995            0   -5.4447442    -1.856351    4738.2137 
    1350   0.55097839   -6.2715909            0   -5.4453299   -1.9014337    4738.2137 
    1400   0.53858139   -6.2526781            0    -5.445008   -1.7965773    4738.2137 
    1450    0.5421844   -6.2574683            0    -5.444395   -1.7901189    4738.2137 
    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms

Performance: 56552.445 tau/day, 130.908 timesteps/s
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2594     | 2.5549     | 2.8504     |  18.5 | 66.89
Neigh   | 0.86746    | 0.87203    | 0.8766     |   0.5 | 22.83
Comm    | 0.06715    | 0.36699    | 0.66684    |  49.5 |  9.61
Output  | 0.00029325 | 0.00033867 | 0.00038409 |   0.0 |  0.01
Modify  | 0.016529   | 0.016817   | 0.017105   |   0.2 |  0.44
Other   |            | 0.008371   |            |       |  0.22

Nlocal:    2000 ave 2034 max 1966 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    10386 ave 10936 max 9836 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    302958 ave 337188 max 268729 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 605917
Ave neighs/atom = 151.479
Neighbor list builds = 51
Dangerous builds = 0
run             500
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1500   0.54200617   -6.2571433            0   -5.4443373   -1.8000344    4738.2137 
    1550   0.53713593   -6.2504069            0   -5.4449044    -1.764709    4738.2137 
    1600   0.54679556   -6.2646482            0   -5.4446599   -1.8115775    4738.2137 
    1650   0.53806577   -6.2519006            0   -5.4450037   -1.7409142    4738.2137 
    1700    0.5347951   -6.2468962            0   -5.4449041   -1.7162331    4738.2137 
    1750   0.53714568   -6.2506577            0   -5.4451406   -1.7340499    4738.2137 
    1800   0.52749839   -6.2358664            0   -5.4448167   -1.6874961    4738.2137 
    1850   0.54585956   -6.2629394            0   -5.4443547   -1.7758764    4738.2137 
    1900   0.53010831   -6.2387561            0   -5.4437925   -1.6381825    4738.2137 
    1950   0.54288557   -6.2583073            0   -5.4441826   -1.7368524    4738.2137 
    2000   0.52765923   -6.2348572            0   -5.4435663   -1.5588839    4738.2137 
Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms

Performance: 57078.976 tau/day, 132.127 timesteps/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2449     | 2.5388     | 2.8328     |  18.4 | 67.09
Neigh   | 0.85527    | 0.85828    | 0.86129    |   0.3 | 22.68
Comm    | 0.065453   | 0.36215    | 0.65885    |  49.3 |  9.57
Output  | 0.00030518 | 0.00032794 | 0.00035071 |   0.0 |  0.01
Modify  | 0.016444   | 0.016597   | 0.01675    |   0.1 |  0.44
Other   |            | 0.008044   |            |       |  0.21

Nlocal:    2000 ave 2031 max 1969 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    10334 ave 10921 max 9747 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    303988 ave 338808 max 269168 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 607976
Ave neighs/atom = 151.994
Neighbor list builds = 51
Dangerous builds = 0

Total wall time: 0:00:15
